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Summary Geometry Related PDB entries

ZTD

Summary

Name:	METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLYL}AMINO)METHYL]BENZOATE
Formula:	C20 H23 N3 O6
Formal charge:	0
Formula weight:	401.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 4-[({(4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolyl}amino)methyl]benzoate
OpenEye OEToolkits	1.9.2	methyl 4-[[[(2S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]methyl]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2C(C(=O)NCc1ccc(C(=O)OC)cc1)CC(O)C2)Cc3onc(c3)C
InChI	InChI	1.03	InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1
InChIKey	InChI	1.03	HMFSOBWOOWBCBL-WBVHZDCISA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1
SMILES	CACTVS	3.385	COC(=O)c1ccc(CNC(=O)[CH]2C[CH](O)CN2C(=O)Cc3onc(C)c3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)C(=O)OC)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)C(=O)OC)O

246704

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